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Ben Dkhil, S.; Perkhun, P.; Luo, C.; Mueller, D.; Alkarsifi, R.; Barulina, E.; Quiroz, Y.A.A.; Margeat, O.; Dubas, S.T.; Koganezawa, T.; Kuzuhara, D.; Yoshimoto, N.; Caddeo, C.; Mattoni, A.; Zimmermann, B.; Wuerfel, U.; Pfannmöller, M.; Bals, S.; Ackermann, J.; Videlot-Ackermann, C. |
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Title |
Direct correlation of nanoscale morphology and device performance to study photocurrent generation in donor-enriched phases of polymer solar cells |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Acs Applied Materials & Interfaces |
Abbreviated Journal |
Acs Appl Mater Inter |
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Volume  |
12 |
Issue |
25 |
Pages |
28404-28415 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The nanoscale morphology of polymer blends is a key parameter to reach high efficiency in bulk heterojunction solar cells. Thereby, research typically focusing on optimal blend morphologies while studying nonoptimized blends may give insight into blend designs that can prove more robust against morphology defects. Here, we focus on the direct correlation of morphology and device performance of thieno[3,4-b]-thiophene-alt-benzodithiophene (PTB7):[6,6]phenyl C-71 butyric acid methyl ester (PC71BM) bulk heterojunction (BHJ) blends processed without additives in different donor/acceptor weight ratios. We show that while blends of a 1:1.5 ratio are composed of large donor-enriched and fullerene domains beyond the exciton diffusion length, reducing the ratio below 1:0.5 leads to blends composed purely of polymer-enriched domains. Importantly, the photocurrent density in such blends can reach values between 45 and 60% of those reached for fully optimized blends using additives. We provide here direct visual evidence that fullerenes in the donor-enriched domains are not distributed homogeneously but fluctuate locally. To this end, we performed compositional nanoscale morphology analysis of the blend using spectroscopic imaging of low-energy-loss electrons using a transmission electron microscope. Charge transport measurement in combination with molecular dynamics simulations shows that the fullerene substructures inside the polymer phase generate efficient electron transport in the polymer-enriched phase. Furthermore, we show that the formation of densely packed regions of fullerene inside the polymer phase is driven by the PTB7:PC71BM enthalpy of mixing. The occurrence of such a nanoscale network of fullerene clusters leads to a reduction of electron trap states and thus efficient extraction of photocurrent inside the polymer domain. Suitable tuning of the polymer-acceptor interaction can thus introduce acceptor subnetworks in polymer-enriched phases, improving the tolerance for high-efficiency BHJ toward morphological defects such as donor-enriched domains exceeding the exciton diffusion length. |
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Wos |
000543780900058 |
Publication Date |
2020-06-01 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1944-8244 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.5 |
Times cited |
7 |
Open Access |
OpenAccess |
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Notes |
; J.A., O.M., and C.V.-A. acknowledge financial support by the French Fond Unique Interministeriel (FUI) under the project “SFUMATO” (Grant Number: F1110019V/ 201308815) as well as by the European Commission under the Project “SUNFLOWER” (FP7-ICT-2011-7, Grant Number: 287594). J.A., C.V.-A., and E.B. acknowledge the Association Nationale de la Recherche et de la Technologie (ANRT) and the Ministere de l'Enseignement Superieur, de la Recherche et de l'Innovation, awarded through the company Dracula Technologies (Valence, France), for framework of a CIFRE Ph.D. grant 2017/0529. J.A. and P.P. received funding from the European Union's Horizon 2020 research and innovation program under the Marie Sklodowska-Curie Grant agreement no. 713750. They further acknowledge support of the Regional Council of Provence-Alpes-Cote d'Azur, A*MIDEX (no. ANR-11-IDEX-0001-02), and the Investissements d'Avenir project funded by the French Government, managed by the French National Research Agency (ANR). J.A. and Y.A.A.Q. acknowledge the French Research Agency for funding through the project NFA-15 (ANR-17-CE05-0020-01). N.Y. acknowledges that the synchrotron radiation experiments were performed at BL19B2 in SPring-8 with the approval of Japan Synchrotron Radiation Research Institute (JASRI) (proposal nos. 2017B1629 and 2018B1791). S.B. acknowledges financial support from the European Research Council (ERC Consolidator Grant 815128-REALNANO) and from FWO (G.0381.16N). M.P. gratefully acknowledges funding by the Ministerium fur Wissenschaft, Forschung und Kunst Baden-Wurttemberg through the HEiKA materials research centre FunTECH-3D (MWK, 33-753-30-20/3/3) and the Large-Scale-Data-Facility (LSDF) sds@hd through grant INST 35/1314-1 FUGG. A.M. acknowledges Italian MIUR for funding through the project PON04a2 00490 M2M Netergit, PRACE, for awarding access to Marconi KNL at CINECA, Italy, through projects DECONVOLVES (2018184466) and PROVING-IL (2019204911). C.C. acknowledges the CINECA award under the ISCRA initiative for the availability of high-performance computing resources and support (project MITOMASC). ; sygma |
Approved |
Most recent IF: 9.5; 2020 IF: 7.504 |
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Call Number |
UA @ admin @ c:irua:170703 |
Serial |
6484 |
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Author |
Bekaert, J.; Sevik, C.; Milošević, M.V. |
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Title |
First-principles exploration of superconductivity in MXenes |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
12 |
Issue |
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Pages |
17354-17361 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
MXenes are an emerging class of two-dimensional materials, which in their thinnest limit consist of a monolayer of carbon or nitrogen (X) sandwiched between two transition metal (M) layers. We have systematically searched for superconductivity among MXenes for a range of transition metal elements, based on a full first-principles characterization in combination with the Eliashberg formalism. Thus, we identified six superconducting MXenes: three carbides (Mo2C, W2C and Sc2C) and three nitrides (Mo2N, W2N and Ta2N). The highest critical temperature of similar to 16 K is found in Mo2N, for which a successful synthesis method has been established [Urbankowskiet al.,Nanoscale, 2017,9, 17722-17730]. Moreover, W2N presents a novel case of competing superconducting and charge density wave phases. |
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Wos |
000563481700017 |
Publication Date |
2020-08-07 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
15 |
Open Access |
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Notes |
; This work is supported by The Scientific and Technological Research Council of Turkey (TUBITAK) under the contract number COST-118F187, the Air Force Office of Scientific Research under award number FA9550-19-1-7048, by Research Foundation-Flanders (FWO) and the University of Antwerp (BOF). The collaboration was fostered by COST action NANOCOHYBRI (CA16218). Computational resources were provided by the High Performance and Grid Computing Center (TRGrid e-Infrastructure) of TUBITAK ULAKBIM, the National Center for High Performance Computing (UHeM) of Istanbul Technical University, and by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government – department EWI. J. B. acknowledges support of a postdoctoral fellowship of the FWO. ; |
Approved |
Most recent IF: 6.7; 2020 IF: 7.367 |
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Call Number |
UA @ admin @ c:irua:171988 |
Serial |
6521 |
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Author |
Shi, P.; Ratkowsky, D.A.; Gielis, J. |
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Title |
The generalized Gielis geometric equation and its application |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Symmetry-Basel |
Abbreviated Journal |
Symmetry-Basel |
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Volume |
12 |
Issue |
4 |
Pages |
645-10 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Many natural shapes exhibit surprising symmetry and can be described by the Gielis equation, which has several classical geometric equations (for example, the circle, ellipse and superellipse) as special cases. However, the original Gielis equation cannot reflect some diverse shapes due to limitations of its power-law hypothesis. In the present study, we propose a generalized version by introducing a link function. Thus, the original Gielis equation can be deemed to be a special case of the generalized Gielis equation (GGE) with a power-law link function. The link function can be based on the morphological features of different objects so that the GGE is more flexible in fitting the data of the shape than its original version. The GGE is shown to be valid in depicting the shapes of some starfish and plant leaves. |
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Wos |
000540222200156 |
Publication Date |
2020-04-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2073-8994 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
4 |
Open Access |
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Notes |
; This research was funded by the Jiangsu Government Scholarship for Overseas Studies (grant number: JS-2018-038). ; |
Approved |
Most recent IF: 2.7; 2020 IF: 1.457 |
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Call Number |
UA @ admin @ c:irua:168141 |
Serial |
6526 |
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Author |
Kertik, A.; Wee, L.H.; Şentosun, K.; Navarro, J.A.R.; Bals, S.; Martens, J.A.; Vankelecom, I.F.J. |
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Title |
High-performance CO2-selective hybrid membranes by exploiting MOF-breathing effects |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Acs Applied Materials & Interfaces |
Abbreviated Journal |
Acs Appl Mater Inter |
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Volume |
12 |
Issue |
2 |
Pages |
2952-2961 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Conventional CO2 separation in the petrochemical industry via cryogenic distillation or amine-based absorber-stripper units is energy-intensive and environmentally unfriendly. Membrane-based gas separation technology, in contrast, has contributed significantly to the development of energy-efficient systems for processes such as natural gas purification. The implementation of commercial polymeric membranes in gas separation processes is restricted by their permeability-selectivity trade-off and by their insufficient thermal and chemical stability. Herein, we present the fabrication of a Matrimid-based membrane loaded with a breathing metal-organic framework (MOF) (NH2-MIL-53(Al)) which is capable of separating binary CO2/CH4 gas mixtures with high selectivities without sacrificing much of its CO2 permeabilities. NH2-MIL-53(Al) crystals were embedded in a polyimide (PI) matrix, and the mixed-matrix membranes (MMMs) were treated at elevated temperatures (up to 350 degrees C) in air to trigger PI cross-linking and to create PI-MOF bonds at the interface to effectively seal the grain boundary. Most importantly, the MOF transitions from its narrow-pore form to its large-pore form during this treatment, which allows the PI chains to partly penetrate the pores and cross-link with the amino functions at the pore mouth of the NH2-MIL-53(Al) and stabilizes the open-pore form of NH2-MIL-53(Al). This cross-linked MMM, with MOF pore entrances was made more selective by the anchored PI-chains and achieves outstanding CO2/CH4 selectivities. This approach provides significant advancement toward the design of selective MMMs with enhanced thermal and chemical stabilities which could also be applicable for other potential applications, such as separation of hydrocarbons (olefin/paraffin or isomers), pervaporation, and solvent-resistant nanofiltration. |
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Wos |
000508464500108 |
Publication Date |
2019-12-20 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1944-8244 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.5 |
Times cited |
26 |
Open Access |
OpenAccess |
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Notes |
; A.K. is grateful to the Erasmus Mundus Doctorate in Membrane Engineering (EUDIME) programme. L.H.W. thanks the FWO-Vlaanderen for a postdoctoral research fellowships under contract number 12M1418N. We thank Methusalem and IAP-PAI for research funding. S.B. acknowledges financial support from European Research Council (ERC) (ERC Starting Grant No. 335078-COLOURATOM). We are also grateful to Frank Mathijs (KU Leuven) for the mechanical tests, Bart Goderis and Olivier Verkinderen for the DSC measurements, and Huntsman (Switzerland) for providing the Matrimid polymer. ; |
Approved |
Most recent IF: 9.5; 2020 IF: 7.504 |
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Call Number |
UA @ admin @ c:irua:166576 |
Serial |
6534 |
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Author |
Lu, Y.; Liu, Y.-X.; He, L.; Wang, L.-Y.; Liu, X.-L.; Liu, J.-W.; Li, Y.-Z.; Tian, G.; Zhao, H.; Yang, X.-H.; Liu, J.; Janiak, C.; Lenaerts, S.; Yang, X.-Y.; Su, B.-L. |
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Title |
Interfacial co-existence of oxygen and titanium vacancies in nanostructured TiO₂ for enhancement of carrier transport |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nanoscale |
Abbreviated Journal |
Nanoscale |
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Volume |
12 |
Issue |
15 |
Pages |
8364-8370 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
The interfacial co-existence of oxygen and metal vacancies in metal oxide semiconductors and their highly efficient carrier transport have rarely been reported. This work reports on the co-existence of oxygen and titanium vacancies at the interface between TiO2 and rGO via a simple two-step calcination treatment. Experimental measurements show that the oxygen and titanium vacancies are formed under 550 degrees C/Ar and 350 degrees C/air calcination conditions, respectively. These oxygen and titanium vacancies significantly enhance the transport of interfacial carriers, and thus greatly improve the photocurrent performances, the apparent quantum yield, and photocatalysis such as photocatalytic H-2 production from water-splitting, photocatalytic CO2 reduction and photo-electrochemical anticorrosion of metals. A new “interfacial co-existence of oxygen and titanium vacancies” phenomenon, and its characteristics and mechanism are proposed at the atomic-/nanoscale to clarify the generation of oxygen and titanium vacancies as well as the interfacial carrier transport. |
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Wos |
000529201500029 |
Publication Date |
2020-02-26 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2040-3364 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.7 |
Times cited |
4 |
Open Access |
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Notes |
; This work was supported by the National Natural Science Foundation of China (51861135313, U1663225, U1662134, and 51472190), the International Science & Technology Cooperation Program of China (2015DFE52870), the Program for Changjiang Scholars and Innovative Research Team in University (IRT_15R52), the Fundamental Research Funds for the Central Universities (19lgpy113 and 19lgzd16), the Jilin Province Science and Technology Development Plan (20180101208JC) and the Hubei Provincial Natural Science Foundation of China (2016CFA033). ; |
Approved |
Most recent IF: 6.7; 2020 IF: 7.367 |
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Call Number |
UA @ admin @ c:irua:169578 |
Serial |
6550 |
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Author |
Huang, W.; Li, Y.; Niklas, K.J.; Gielis, J.; Ding, Y.; Cao, L.; Shi, P. |
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Title |
A superellipse with deformation and its application in describing the cross-sectional shapes of a square bamboo |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Symmetry-Basel |
Abbreviated Journal |
Symmetry-Basel |
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Volume |
12 |
Issue |
12 |
Pages |
2073 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Many cross-sectional shapes of plants have been found to approximate a superellipse rather than an ellipse. Square bamboos, belonging to the genus Chimonobambusa (Poaceae), are a group of plants with round-edged square-like culm cross sections. The initial application of superellipses to model these culm cross sections has focused on Chimonobambusa quadrangularis (Franceschi) Makino. However, there is a need for large scale empirical data to confirm this hypothesis. In this study, approximately 750 cross sections from 30 culms of C. utilis were scanned to obtain cross-sectional boundary coordinates. A superellipse exhibits a centrosymmetry, but in nature the cross sections of culms usually deviate from a standard circle, ellipse, or superellipse because of the influences of the environment and terrain, resulting in different bending and torsion forces during growth. Thus, more natural cross-sectional shapes appear to have the form of a deformed superellipse. The superellipse equation with a deformation parameter (SEDP) was used to fit boundary data. We find that the cross-sectional shapes (including outer and inner rings) of C. utilis can be well described by SEDP. The adjusted root-mean-square error of SEDP is smaller than that of the superellipse equation without a deformation parameter. A major finding is that the cross-sectional shapes can be divided into two types of superellipse curves: hyperellipses and hypoellipses, even for cross sections from the same culm. There are two proportional relationships between ring area and the product of ring length and width for both the outer and inner rings. The proportionality coefficients are significantly different, as a consequence of the two different superellipse types (i.e., hyperellipses and hypoellipses). The difference in the proportionality coefficients between hyperellipses and hypoellipses for outer rings is greater than that for inner rings. This work informs our understanding and quantifying of the longitudinal deformation of plant stems for future studies to assess the influences of the environment on stem development. This work is also informative for understanding the deviation of natural shapes from a strict rotational symmetry. |
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Wos |
000602546300001 |
Publication Date |
2020-12-15 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2073-8994 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.7 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 2.7; 2020 IF: 1.457 |
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Call Number |
UA @ admin @ c:irua:174472 |
Serial |
8622 |
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Author |
Morales-Yánez, F.; Trashin, S.; Sariego, I.; Roucher, C.; Paredis, L.; Chico, M.; De Wael, K.; Muyldermans, S.; Cooper, P.; Polman, K. |
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Title |
Electrochemical detection of Toxocara canis excretory-secretory antigens in children from rural communities in Esmeraldas Province, Ecuador : association between active infection and high eosinophilia |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Parasites & Vectors |
Abbreviated Journal |
Parasite Vector |
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Volume |
13 |
Issue |
1 |
Pages |
245-247 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation) |
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Abstract |
Background The diagnosis of active Toxocara canis infections in humans is challenging. Larval stages of T. canis do not replicate in human tissues and disease may result from infection with a single T. canis larva. Recently, we developed a nanobody-based electrochemical magnetosensor assay with superior sensitivity to detect T. canis excretory-secretory (TES) antigens. Here, we evaluate the performance of the assay in children from an Ecuadorian birth cohort that followed children to five years of age. Methods Samples were selected based on the presence of peripheral blood eosinophilia and relative eosinophil counts. The samples were analyzed by the nanobody-based electrochemical magnetosensor assay, which utilizes a bivalent biotinylated nanobody as capturing agent on the surface of streptavidin pre-coated paramagnetic beads. Detection was performed by a different nanobody chemically labelled with horseradish peroxidase. Results Of 87 samples tested, 33 (38%) scored positive for TES antigen recognition by the electrochemical magnetosensor assay. The average concentration of TES antigen in serum was 2.1 ng/ml (SD = 1.1). The positive result in the electrochemical assay was associated with eosinophilia > 19% (P = 0.001). Parasitological data were available for 57 samples. There was no significant association between positivity by the electrochemical assay and the presence of other soil-transmitted helminth infections. Conclusions Our nanobody-based electrochemical assay provides highly sensitive quantification of TES antigens in serum and has potential as a valuable tool for the diagnosis of active human toxocariasis. |
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Wos |
000535618800003 |
Publication Date |
2020-05-12 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1756-3305 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.2 |
Times cited |
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Open Access |
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Notes |
; This project was funded by the Fonds Wetenschappelijk Onderzoek-Vlaanderen (FWO-Flanders), project No. G.0189.13N. The ECUAVIDA cohort was funded by the Wellcome Trust (grant 072405/Z/03/Z and 088862/Z/09/Z). ; |
Approved |
Most recent IF: 3.2; 2020 IF: 3.08 |
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Call Number |
UA @ admin @ c:irua:168966 |
Serial |
6501 |
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Author |
Sakarika, M.; Spanoghe, J.; Sui, Y.; Wambacq, E.; Grunert, O.; Haesaert, G.; Spiller, M.; Vlaeminck, S.E. |
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Title |
Purple non-sulphur bacteria and plant production: benefits for fertilization, stress resistance and the environment |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Microbial biotechnology |
Abbreviated Journal |
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Volume |
13 |
Issue |
5 |
Pages |
1336-1365 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Sustainable Energy, Air and Water Technology (DuEL) |
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Abstract |
Purple non-sulphur bacteria (PNSB) are phototrophic microorganisms, which increasingly gain attention in plant production due to their ability to produce and accumulate high-value compounds that are beneficial for plant growth. Remarkable features of PNSB include the accumulation of polyphosphate, the production of pigments and vitamins and the production of plant growth-promoting substances (PGPSs). Scattered case studies on the application of PNSB for plant cultivation have been reported for decades, yet a comprehensive overview is lacking. This review highlights the potential of using PNSB in plant production, with emphasis on three key performance indicators (KPIs): fertilization, resistance to stress (biotic and abiotic) and environmental benefits. PNSB have the potential to enhance plant growth performance, increase the yield and quality of edible plant biomass, boost the resistance to environmental stresses, bioremediate heavy metals and mitigate greenhouse gas emissions. Here, the mechanisms responsible for these attributes are discussed. A distinction is made between the use of living and dead PNSB cells, where critical interpretation of existing literature revealed the better performance of living cells. Finally, this review presents research gaps that remain yet to be elucidated and proposes a roadmap for future research and implementation paving the way for a more sustainable crop production. |
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Wos |
000482388700001 |
Publication Date |
2019-08-21 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1751-7915 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
5.7 |
Times cited |
10 |
Open Access |
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Notes |
; The authors would like to acknowledge: (i) the MIP i-Cleantech Flanders (Milieu-innovatieplatform; Environment innovation platform) project Microbial Nutrients on Demand (MicroNOD) for financial support; (ii) the China Scholarship Council for financially supporting Y. Sui (File No. 201507650015); (iii) the DOCPRO4 project 'PurpleTech', funded by the BOF (Bijzonder onderzoeksfonds); Special research fund from the University of Antwerp for financially supporting J. Spanoghe, and (iv) E. Koutsoukou for constructing components of Figs 5 and 6. ; |
Approved |
Most recent IF: 5.7; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:162876 |
Serial |
6587 |
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| Permanent link to this record |
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Author |
Torsello, D.; Ummarino, G.A.; Bekaert, J.; Gozzelino, L.; Gerbaldo, R.; Tanatar, M.A.; Canfield, P.C.; Prozorov, R.; Ghigo, G. |
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Title |
Tuning the intrinsic anisotropy with disorder in the CaKFE₄As₄ superconductor |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
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| |
Volume |
13 |
Issue |
6 |
Pages |
064046-64049 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
We report on the anisotropy of the London penetration depth of CaKFe4As4, discussing how it relates to its electronic structure and how it modifies under introduction of disorder, both chemically induced (by Ni substitution) and irradiation induced (by 3.5-MeV protons). Indeed, CaKFe4As4 is particularly suitable for the study of fundamental superconducting properties due to its stoichiometric composition, exhibiting clean-limit behavior in the pristine samples and having a fairly high critical temperature, T-c approximate to 35 K. The London penetration depth lambda(L) is measured with a microwave-coplanar-resonator technique that allows us to deconvolve the anisotropic contributions lambda(L,ab) and lambda(L,c) and obtain the anisotropy parameter gamma(lambda) = lambda(L,c)/lambda(L,ab). The gamma(lambda) (T) found for the undoped pristine sample is in good agreement with previous literature and is here compared to ab initio density-functional-theory and Eliashberg calculations. The dependence of gamma(lambda) (T) on both chemical and irradiation-induced disorder is discussed to highlight which method is more suitable to decrease the direction dependence of the electromagnetic properties while maintaining a high critical temperature. Lastly, the relevance of an intrinsic anisotropy such as gamma(lambda) on application-related anisotropic parameters (critical current, pinning) is discussed in light of the recent employment of CaKFe4As4 in the production of wires. |
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Wos |
000540915800003 |
Publication Date |
2020-06-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2331-7019 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.6 |
Times cited |
4 |
Open Access |
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Notes |
; This work was partially supported by the Italian Ministry of Education, University and Research (Project PRIN “HIBiSCUS,” Grant No. 201785KWLE). J.B. acknowledges the support of a postdoctoral fellowship of the Research Foundation-Flanders (FWO). The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. Work done at Ames Laboratory was supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358. G.A.U. acknowledges support from the MEPhI Academic Excellence Project (Contract No. 702.a03.21.0005). ; |
Approved |
Most recent IF: 4.6; 2020 IF: 4.808 |
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| |
Call Number |
UA @ admin @ c:irua:170178 |
Serial |
6641 |
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| Permanent link to this record |
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Author |
Kovács, A.; Billen, P.; Cornet, I.; Wijnants, M.; Neyts, E.C. |
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Title |
Modeling the physicochemical properties of natural deep eutectic solvents : a review |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Chemsuschem |
Abbreviated Journal |
Chemsuschem |
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| |
Volume |
13 |
Issue |
15 |
Pages |
3789-3804 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Intelligence in PRocesses, Advanced Catalysts and Solvents (iPRACS); Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Biochemical Wastewater Valorization & Engineering (BioWaVE) |
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Abstract |
Natural deep eutectic solvents (NADES) are mixtures of naturally derived compounds with a significantly decreased melting point due to the specific interactions among the constituents. NADES have benign properties (low volatility, flammability, toxicity, cost) and tailorable physicochemical properties (by altering the type and molar ratio of constituents), hence they are often considered as a green alternative to common organic solvents. Modeling the relation between their composition and properties is crucial though, both for understanding and predicting their behavior. Several efforts were done to this end, yet this review aims at structuring the present knowledge as an outline for future research. First, we reviewed the key properties of NADES and relate them to their structure based on the available experimental data. Second, we reviewed available modeling methods applicable to NADES. At the molecular level, density functional theory and molecular dynamics allow interpreting density differences and vibrational spectra, and computation of interaction energies. Additionally, properties at the level of the bulk media can be explained and predicted by semi-empirical methods based on ab initio methods (COSMO-RS) and equation of state models (PC-SAFT). Finally, methods based on large datasets are discussed; models based on group contribution methods and machine learning. A combination of bulk media and dataset modeling allows qualitative prediction and interpretation of phase equilibria properties on the one hand, and quantitative prediction of melting point, density, viscosity, surface tension and refractive indices on the other hand. In our view, multiscale modeling, combining the molecular and macroscale methods, will strongly enhance the predictability of NADES properties and their interaction with solutes, yielding truly tailorable solvents to accommodate (bio)chemical reactions. |
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Wos |
000541499100001 |
Publication Date |
2020-05-07 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1864-5631 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
8.4 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 8.4; 2020 IF: 7.226 |
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Call Number |
UA @ admin @ c:irua:168851 |
Serial |
6770 |
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| Permanent link to this record |
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Author |
Karaaslan, Y.; Yapicioglu, H.; Sevik, C. |
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Title |
Assessment of Thermal Transport Properties of Group-III Nitrides: A Classical Molecular Dynamics Study with Transferable Tersoff-Type Interatomic Potentials |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Physical Review Applied |
Abbreviated Journal |
Phys Rev Appl |
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| |
Volume |
13 |
Issue |
3 |
Pages |
034027 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In this study, by means of classical molecular dynamics simulations, we investigate the thermal-transport properties of hexagonal single-layer, zinc-blend, and wurtzite phases of BN, AlN, and GaN crystals, which are very promising for the application and design of high-quality electronic devices. With this in mind, we generate fully transferable Tersoff-type empirical interatomic potential parameter sets by utilizing an optimization procedure based on particle-swarm optimization. The predicted thermal properties as well as the structural, mechanical, and vibrational properties of all materials are in very good agreement with existing experimental and first-principles data. The impact of isotopes on thermal transport is also investigated and between approximately 10 and 50% reduction in phonon thermal transport with random isotope distribution is observed in BN and GaN crystals. Our investigation distinctly shows that the generated parameter sets are fully transferable and very useful in exploring the thermal properties of systems containing these nitrides. |
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Wos |
000518820200003 |
Publication Date |
2020-03-10 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2331-7019 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
4.6 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 4.6; 2020 IF: 4.808 |
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Call Number |
UA @ admin @ c:irua:193766 |
Serial |
7508 |
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Author |
Milagres de Oliveira, T.; Albrecht, W.; González-Rubio, G.; Altantzis, T.; Lobato Hoyos, I.P.; Béché, A.; Van Aert, S.; Guerrero-Martínez, A.; Liz-Marzán, L.M.; Bals, S. |
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Title |
3D Characterization and Plasmon Mapping of Gold Nanorods Welded by Femtosecond Laser Irradiation |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
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| |
Volume |
14 |
Issue |
|
Pages |
acsnano.0c02610 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Applied Electrochemistry & Catalysis (ELCAT) |
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Abstract |
Ultrafast laser irradiation can induce morphological and structural changes in plasmonic nanoparticles. Gold nanorods (Au NRs), in particular, can be welded together upon irradiation with femtosecond laser pulses, leading to dimers and trimers through the formation of necks between individual nanorods. We used electron tomography to determine the 3D (atomic) structure at such necks for representative welding geometries and to characterize the induced defects. The spatial distribution of localized surface plasmon modes for different welding configurations was assessed by electron energy loss spectroscopy. Additionally, we were able to directly compare the plasmon line width of single-crystalline and welded Au NRs with single defects at the same resonance energy, thus making a direct link between the structural and plasmonic properties. In this manner, we show that the occurrence of (single) defects results in significant plasmon broadening. |
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Place of Publication |
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Wos |
000586793400016 |
Publication Date |
2020-08-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1936-0851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
17.1 |
Times cited |
25 |
Open Access |
OpenAccess |
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Notes |
This project has received funding from the European Research Council under the European Union's Horizon 2020 research and innovation program (ERC Consolidator Grants #815128 – REALNANO and #770887 – PICOMETRICS). The authors gratefully acknowledge funding from the Research Foundation Flanders (FWO, Belgium) through project funding G.0381.16N and G.0267.18N. W.A. acknowledges an Individual Fellowship funded by the Marie 27 Sklodowska-Curie Actions (MSCA) in Horizon 2020 program (grant 797153, SOPMEN). G.G.-R. acknowledge receipt of FPI Fellowship from the Spanish MINECO. This work has been funded by the Spanish Ministry of Science, Innovation and Universities (MICIU) (Grants RTI2018-095844-B-I00 and MAT2017-86659-R) and the Madrid Regional Government (Grant P2018/NMT-4389). A.B. acknowledges funding from FWO project G093417N and from the European Union's Horizon 2020 research and innovation programme under grant agreement No 823717 – ESTEEM3. L.M.L.-M. acknowledges the Maria de Maeztu Units of Excellence Program from the Spanish State Research Agency (Grant No. MDM-2017-0720); Comunidad de Madrid, P2018/NMT-4389 ; Ministerio de Ciencia, Innovación y Universidades, MAT2017-86659-R RTI2018-095844-B-I00 ; Ministerio de Economía y Competitividad; H2020 Marie Sklodowska-Curie Actions, 797153 ; Fonds Wetenschappelijk Onderzoek, G.0267.18N G.0381.16N G093417N ; H2020 Research Infrastructures, 823717 ; H2020 European Research Council, 770887 815128 ; Agencia Estatal de Investigación, Ministerio de Ciencia, Innovación y Universidades, MDM-2017-0720 ; sygma |
Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
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Call Number |
EMAT @ emat @c:irua:172440 |
Serial |
6426 |
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Author |
Busatto, S.; Ruiter, M. de; Jastrzebski, J.T.B.H.; Albrecht, W.; Pinchetti, V.; Brovelli, S.; Bals, S.; Moret, M.-E.; de Mello Donega, C. |
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Title |
Luminescent Colloidal InSb Quantum Dots from In Situ Generated Single-Source Precursor |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
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Volume |
14 |
Issue |
10 |
Pages |
13146-13160 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Despite recent advances, the synthesis of colloidal InSb quantum dots (QDs) remains underdeveloped, mostly due to the lack of suitable precursors. In this work, we use Lewis acid–base interactions between Sb(III) and In(III) species formed at room temperature in situ from commercially available compounds (viz., InCl3, Sb[NMe2]3 and a primary alkylamine) to obtain InSb adduct complexes. These complexes are successfully used as precursors for the synthesis of colloidal InSb QDs ranging from 2.8 to 18.2 nm in diameter by fast coreduction at sufficiently high temperatures (≥230 °C). Our findings allow us to propose a formation mechanism for the QDs synthesized in our work, which is based on a nonclassical nucleation event, followed by aggregative growth. This yields ensembles with multimodal size distributions, which can be fractionated in subensembles with relatively narrow polydispersity by postsynthetic size fractionation. InSb QDs with diameters below 7.0 nm have the zinc blende crystal structure, while ensembles of larger QDs (≥10 nm) consist of a mixture of wurtzite and zinc blende QDs. The QDs exhibit photoluminescence with small Stokes shifts and short radiative lifetimes, implying that the emission is due to band-edge recombination and that the direct nature of the bandgap of bulk InSb is preserved in InSb QDs. Finally, we constructed a sizing curve correlating the peak position of the lowest energy absorption transition with the QD diameters, which shows that the band gap of colloidal InSb QDs increases with size reduction following a 1/d dependence. |
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Wos |
000586793400068 |
Publication Date |
2020-10-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1936-0851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
17.1 |
Times cited |
21 |
Open Access |
OpenAccess |
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Notes |
S.B. and C.d.M.D. acknowledge financial support from the division of Chemical Sciences (CW) of The Netherlands Organization for Scientific Research (NWO) under Grant No. TOP.715.016.001. W.A. acknowledges an Individual Fellowship from the Marie Sklodowska-Curie actions (MSCA) under the EU?s Horizon 2020 program (Grant No. 797153, SOPMEN). This project has received funding from the European Commission Grant (EUSMI E180900184) and European Research Council (ERC Consolidator Grant No. 815128 REALNANO).; sygma |
Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
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Call Number |
EMAT @ emat @c:irua:173862 |
Serial |
6438 |
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Author |
Sun, C.; Liao, X.; Xia, F.; Zhao, Y.; Zhang, L.; Mu, S.; Shi, S.; Li, Y.; Peng, H.; Van Tendeloo, G.; Zhao, K.; Wu, J. |
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Title |
High-voltage cycling induced thermal vulnerability in LiCoO₂ cathode : cation loss and oxygen release driven by oxygen vacancy migration |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
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Volume |
14 |
Issue |
5 |
Pages |
6181-6190 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
The release of the lattice oxygen due to the thermal degradation of layered lithium transition metal oxides is one of the major safety concerns in Li-ion batteries. The oxygen release is generally attributed to the phase transitions from the layered structure to spinel and rocksalt structures that contain less lattice oxygen. Here, a different degradation pathway in LiCoO2 is found, through oxygen vacancy facilitated cation migration and reduction. This process leaves undercoordinated oxygen that gives rise to oxygen release while the structure integrity of the defect-free region is mostly preserved. This oxygen release mechanism can be called surface degradation due to the kinetic control of the cation migration but has a slow surface to bulk propagation with continuous loss of the surface cation ions. It is also strongly correlated with the high-voltage cycling defects that end up with a significant local oxygen release at low temperatures. This work unveils the thermal vulnerability of high-voltage Li-ion batteries and the critical role of the surface fraction as a general mitigating approach. |
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Wos |
000537682300101 |
Publication Date |
2020-04-17 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1936-0851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
17.1 |
Times cited |
8 |
Open Access |
Not_Open_Access |
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Notes |
; C.S., X.L., and F.X. contributed equally to this work. This work was supported by the National Natural Science Foundation of China (21905169). The S/TEM work was performed at the Nanostructure Research Center (NRC), which is supported by the Fundamental Research Funds for the Central Universities (WUT: 2019III012GX), the State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, and the State Key Laboratory of Silicate Materials for Architectures (all of the laboratories are at Wuhan University of Technology). ; |
Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
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Call Number |
UA @ admin @ c:irua:170246 |
Serial |
6537 |
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Author |
Griffin, E.; Mogg, L.; Hao, G.-P.; Kalon, G.; Bacaksiz, C.; Lopez-Polin, G.; Zhou, T.Y.; Guarochico, V.; Cai, J.; Neumann, C.; Winter, A.; Mohn, M.; Lee, J.H.; Lin, J.; Kaiser, U.; Grigorieva, I., V; Suenaga, K.; Ozyilmaz, B.; Cheng, H.-M.; Ren, W.; Turchanin, A.; Peeters, F.M.; Geim, A.K.; Lozada-Hidalgo, M. |
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Title |
Proton and Li-Ion permeation through graphene with eight-atom-ring defects |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
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Volume |
14 |
Issue |
6 |
Pages |
7280-7286 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Defect-free graphene is impermeable to gases and liquids but highly permeable to thermal protons. Atomic-scale defects such as vacancies, grain boundaries, and Stone-Wales defects are predicted to enhance graphene's proton permeability and may even allow small ions through, whereas larger species such as gas molecules should remain blocked. These expectations have so far remained untested in experiment. Here, we show that atomically thin carbon films with a high density of atomic-scale defects continue blocking all molecular transport, but their proton permeability becomes similar to 1000 times higher than that of defect-free graphene. Lithium ions can also permeate through such disordered graphene. The enhanced proton and ion permeability is attributed to a high density of eight-carbon-atom rings. The latter pose approximately twice lower energy barriers for incoming protons compared to that of the six-atom rings of graphene and a relatively low barrier of similar to 0.6 eV for Li ions. Our findings suggest that disordered graphene could be of interest as membranes and protective barriers in various Li-ion and hydrogen technologies. |
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Wos |
000543744100086 |
Publication Date |
2020-05-19 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1936-0851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
17.1 |
Times cited |
34 |
Open Access |
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Notes |
; The work was supported by the Lloyd's Register Foundation, EPSRC-EP/N010345/1, the European Research Council, the Graphene Flagship, the Deutsche Forschungsgemeinschaft project TRR 234 “CataLight” (Project B7, Grant No. 364549901), and the research infrastructure Grant No. INST 275/25 7-1 FUGG. E.G. and L.M. acknowledge the EPSRC NowNANO programme for funding. ; |
Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
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Call Number |
UA @ admin @ c:irua:170708 |
Serial |
6586 |
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Author |
Frolov, A.S.; Sanchez-Barriga, J.; Callaert, C.; Hadermann, J.; Fedorov, A., V; Usachov, D.Y.; Chaika, A.N.; Walls, B.C.; Zhussupbekov, K.; Shvets, I., V.; Muntwiler, M.; Amati, M.; Gregoratti, L.; Varykhalov, A.Y.; Rader, O.; Yashina, L., V. |
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Title |
Atomic and electronic structure of a multidomain GeTe crystal |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Acs Nano |
Abbreviated Journal |
Acs Nano |
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Volume |
14 |
Issue |
12 |
Pages |
16576-16589 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
Renewed interest in the ferroelectric semi-conductor germanium telluride was recently triggered by the direct observation of a giant Rashba effect and a 30-year-old dream about a functional spin field-effect transistor. In this respect, all-electrical control of the spin texture in this material in combination with ferroelectric properties at the nanoscale would create advanced functionalities in spintronics and data information processing. Here, we investigate the atomic and electronic properties of GeTe bulk single crystals and their (111) surfaces. We succeeded in growing crystals possessing solely inversion domains of similar to 10 nm thickness parallel to each other. Using HAADF-TEM we observe two types of domain boundaries, one of them being similar in structure to the van der Waals gap in layered materials. This structure is responsible for the formation of surface domains with preferential Te-termination (similar to 68%) as we determined using photoelectron diffraction and XPS. The lateral dimensions of the surface domains are in the range of similar to 10-100 nm, and both Ge- and Te-terminations reveal no reconstruction. Using spin-ARPES we establish an intrinsic quantitative relationship between the spin polarization of pure bulk states and the relative contribution of different terminations, a result that is consistent with a reversal of the spin texture of the bulk Rashba bands for opposite configurations of the ferroelectric polarization within individual nanodomains. Our findings are important for potential applications of ferroelectric Rashba semiconductors in nonvolatile spintronic devices with advanced memory and computing capabilities at the nanoscale. |
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Wos |
000603308800022 |
Publication Date |
2020-11-02 |
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Abbreviated Series Title |
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Series Issue |
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Edition |
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ISSN |
1936-0851 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
17.1 |
Times cited |
|
Open Access |
OpenAccess |
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| |
Notes |
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Approved |
Most recent IF: 17.1; 2020 IF: 13.942 |
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| |
Call Number |
UA @ admin @ c:irua:175027 |
Serial |
6716 |
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| Permanent link to this record |
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Author |
Mortazavi, B.; Bafekry, A.; Shahrokhi, M.; Rabczuk, T.; Zhuang, X. |
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| |
Title |
ZnN and ZnP as novel graphene-like materials with high Li-ion storage capacities |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Materials today energy |
Abbreviated Journal |
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| |
Volume |
16 |
Issue |
|
Pages |
Unsp 100392-8 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
In this work, we employed first-principles density functional theory (DFT) calculations to investigate the dynamical and thermal stability of graphene-like ZnX (X = N, P, As) nanosheets. We moreover analyzed the electronic, mechanical and optical properties of these novel two-dimensional (2D) systems. Acquired phonon dispersion relations reveal the absence of imaginary frequencies and thus confirming the dynamical stability of predicted monolayers. According to ab-initio molecular dynamics results however only ZnN and ZnP exhibit the required thermally stability. The elastic modulus of ZnN, ZnP and ZnAs are estimated to be 31, 21 and 17 N/m, respectively, and the corresponding tensile strengths values are 6.0, 4.9 and 4.0 N/m, respectively. Electronic band structure analysis confirms the metallic electronic character for the predicted monolayers. Results for the optical characteristics also indicate a reflectivity of 100% at extremely low energy levels, which is desirable for photonic and optoelectronic applications. According to our results, graphene-like ZnN and ZnP nanosheets can yield high capacities of 675 and 556 mAh/g for Li-ion storage, respectively. Acquired results confirm the stability and acceptable strength of ZnN and ZnP nanosheets and highlight their attractive application prospects in optical and energy storage systems. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000539083500049 |
Publication Date |
2020-02-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
2468-6069 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
9.3 |
Times cited |
13 |
Open Access |
|
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| |
Notes |
; B. M. and X. Z. appreciate the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). ; |
Approved |
Most recent IF: 9.3; 2020 IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:169752 |
Serial |
6655 |
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| Permanent link to this record |
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Author |
Ding, L.; Jidkova, S.; Greuter, M.J.W.; Van Herck, K.; Goossens, M.; Martens, P.; de Bock, G.H.; Van Hal, G. |
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| |
Title |
Coverage determinants of breast cancer screening in Flanders : an evaluation of the past decade |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
International journal for equity in health |
Abbreviated Journal |
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|
| |
Volume |
19 |
Issue |
1 |
Pages |
212 |
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| |
Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT); Social Epidemiology & Health Policy (SEHPO) |
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Abstract |
Background Breast cancer (BC) is the most common cancer in women in the developed world. In order to find developing cancers in an early stage, BC screening is commonly used. In Flanders, screening is performed in and outside an organized breast cancer screening program (BCSP). However, the determinants of BC screening coverage for both screening strategies are yet unknown. Objective To assess the determinants of BC screening coverage in Flanders. Methods Reimbursement data were used to attribute a screening status to each woman in the target population for the years 2008-2016. Yearly coverage data were categorized as screening inside or outside BCSP or no screening. Data were clustered by municipality level. A generalized linear equation model was used to assess the determinants of screening type. Results Over all years and municipalities, the median screening coverage rate inside and outside BCSP was 48.40% (IQR: 41.50-54.40%) and 14.10% (IQR: 9.80-19.80%) respectively. A higher coverage rate outside BSCP was statistically significantly (P < 0.001) associated with more crowded households (OR: 3.797, 95% CI: 3.199-4.508), younger age, higher population densities (OR: 2.528, 95% CI: 2.455-2.606), a lower proportion of unemployed job seekers (OR: 0.641, 95% CI: 0.624-0.658) and lower use of dental care (OR: 0.969, 95% CI: 0.967-0.972). Conclusion Coverage rate of BC screening is not optimal in Flanders. Women with low SES that are characterized by younger age, living in a high population density area, living in crowded households, or having low dental care are less likely to be screened for BC in Flanders. If screened, they are more likely to be screened outside the BCSP. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000595753100002 |
Publication Date |
2020-11-27 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
|
Open Access |
OpenAccess |
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Notes |
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Approved |
Most recent IF: NA |
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| |
Call Number |
UA @ admin @ c:irua:174374 |
Serial |
6721 |
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| Permanent link to this record |
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Author |
Andelkovic, M.; Milovanović, S.P.; Covaci, L.; Peeters, F.M. |
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Title |
Double moiré with a twist : supermoiré in encapsulated graphene |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
|
| |
Volume |
20 |
Issue |
2 |
Pages |
979 |
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| |
Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Condensed Matter Theory (CMT) |
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Abstract |
A periodic spatial modulation, as created by a moire pattern, has been extensively studied with the view to engineer and tune the properties of graphene. Graphene encapsulated by hexagonal boron nitride (hBN) when slightly misaligned with the top and bottom hBN layers experiences two interfering moire patterns, resulting in a so-called supermoire (SM). This leads to a lattice and electronic spectrum reconstruction. A geometrical construction of the nonrelaxed SM patterns allows us to indicate qualitatively the induced changes in the electronic properties and to locate the SM features in the density of states and in the conductivity. To emphasize the effect of lattice relaxation, we report band gaps at all Dirac-like points in the hole doped part of the reconstructed spectrum, which are expected to be enhanced when including interaction effects. Our result is able to distinguish effects due to lattice relaxation and due to the interfering SM and provides a clear picture on the origin of recently experimentally observed effects in such trilayer heterostuctures. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000514255400021 |
Publication Date |
2020-01-21 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1530-6984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
10.8 |
Times cited |
33 |
Open Access |
OpenAccess |
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Notes |
; This work was funded by FLAGERA project TRANS2DTMD and the Flemish Science Foundation (FWO-Vl) through a postdoc fellowship for S.P.M. The authors acknowledge useful discussions with W. Zihao and K. Novoselov. ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
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Call Number |
UA @ admin @ c:irua:168685 |
Serial |
6490 |
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| Permanent link to this record |
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Author |
Bekaert, J.; Khestanova, E.; Hopkinson, D.G.; Birkbeck, J.; Clark, N.; Zhu, M.; Bandurin, D.A.; Gorbachev, R.; Fairclough, S.; Zou, Y.; Hamer, M.; Terry, D.J.; Peters, J.J.P.; Sanchez, A.M.; Partoens, B.; Haigh, S.J.; Milošević, M.V.; Grigorieva, I., V |
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Title |
Enhanced superconductivity in few-layer TaS₂ due to healing by oxygenation |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
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| |
Volume |
20 |
Issue |
5 |
Pages |
3808-3818 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional (2D) materials. While defects are generally thought to negatively affect superconductivity in 2D materials, here we demonstrate the contrary in the case of oxygenation of ultrathin tantalum disulfide (TaS2). Our first-principles calculations show that incorporation of oxygen into the TaS2 crystal lattice is energetically favorable and effectively heals sulfur vacancies typically present in these crystals, thus restoring the electronic band structure and the carrier density to the intrinsic characteristics of TaS2. Strikingly, this leads to a strong enhancement of the electron-phonon coupling, by up to 80% in the highly oxygenated limit. Using transport measurements on fresh and aged (oxygenated) few-layer TaS2, we found a marked increase of the superconducting critical temperature (T-c) upon aging, in agreement with our theory, while concurrent electron microscopy and electron-energy loss spectroscopy confirmed the presence of sulfur vacancies in freshly prepared TaS2 and incorporation of oxygen into the crystal lattice with time. Our work thus reveals the mechanism by which certain atomic-scale defects can be beneficial to superconductivity and opens a new route to engineer T-c in ultrathin materials. |
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Corporate Author |
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Thesis |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000535255300114 |
Publication Date |
2020-04-20 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.8 |
Times cited |
16 |
Open Access |
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Notes |
; This work was supported by Research Foundation-Flanders (FWO). J.Be. acknowledges support of a postdoctoral fellowship of the FWO. The computational resources and services used for the first-principles calculations in this work were provided by the VSC (Flemish Supercomputer Center), funded by the FWO and the Flemish Government-department EWI. S.J.H., D.H., and S.F. would like to thank the Engineering and Physical Sciences Research Council (EPSRC) U.K (grants EP/R031711/1, EP/P009050/1 and the Graphene NOWNANO CDT) and the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (grant agreement ERC-2016-STG-EvoluTEM-715502, the Hetero2D Synergy grant and EC-FET Graphene Flagship) for funding. We thank Diamond Light Source for access and support in use of the electron Physical Science Imaging Centre (Instrument E02 and proposal numbers EM19315 and MG21597) that contributed to the results presented here. ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
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Call Number |
UA @ admin @ c:irua:170264 |
Serial |
6507 |
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| Permanent link to this record |
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Author |
Anaf, W.; Cabal, A.; Robbe, M.; Schalm, O. |
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Title |
Real-time wood behaviour : the use of strain gauges for preventive conservation applications |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Sensors |
Abbreviated Journal |
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Volume |
20 |
Issue |
1 |
Pages |
305 |
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Keywords |
A1 Journal article; AXES (Antwerp X-ray Analysis, Electrochemistry and Speciation); Antwerp Cultural Heritage Sciences (ARCHES) |
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Abstract |
Within the heritage field, the application of strain gauges on wood surfaces is a little-explored but inexpensive and effective method to analyse the environmental appropriateness of rooms for the wooden heritage collections they contain. This contribution proposes a wood sensor connected to a data logger to identify short moments with an elevated risk of harm. Two experiments were performed to obtain insights pertaining to the applicability of wood sensors to evaluate preservation conditions. (1) The representativeness of strain gauges on dummies was tested for their use in evaluating the preservation conditions of a range of wooden objects exposed to the same environment. For this, three situations were mimicked: a bare wood surface, a wood surface covered with a preparation layer, and a wood surface covered with a preparation and varnish layer. (2) The usability of strain gauges to monitor the wood behaviour in real-time measurements was tested with a monitoring campaign of almost two years in a church where a new heating system was installed. The results of both experiments are promising, and the authors encourage a broader application of strain gauges in the heritage field. |
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Place of Publication |
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Wos |
000510493100305 |
Publication Date |
2020-01-06 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
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ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
|
Times cited |
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Open Access |
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Notes |
; This research was funded by the Belgian Federal Public Planning Service Science Policy (BELSPO) under project number BR/132/A6/AIRCHECQ. ; |
Approved |
Most recent IF: NA |
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Call Number |
UA @ admin @ c:irua:166595 |
Serial |
6592 |
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| Permanent link to this record |
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Author |
Lu, Y.; Liu, X.-L.; He, L.; Zhang, Y.-X.; Hu, Z.-Y.; Tian, G.; Cheng, X.; Wu, S.-M.; Li, Y.-Z.; Yang, X.-H.; Wang, L.-Y.; Liu, J.-W.; Janiak, C.; Chang, G.-G.; Li, W.-H.; Van Tendeloo, G.; Yang, X.-Y.; Su, B.-L. |
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Title |
Spatial heterojunction in nanostructured TiO₂ and its cascade effect for efficient photocatalysis |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
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| |
Volume |
20 |
Issue |
5 |
Pages |
3122-3129 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT) |
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Abstract |
A highly efficient photoenergy conversion is strongly dependent on the cumulative cascade efficiency of the photogenerated carriers. Spatial heterojunctions are critical to directed charge transfer and, thus, attractive but still a challenge. Here, a spatially ternary titanium-defected TiO2@carbon quantum dots@reduced graphene oxide (denoted as V-Ti@CQDs@rGO) in one system is shown to demonstrate a cascade effect of charges and significant performances regarding the photocurrent, the apparent quantum yield, and photocatalysis such as H-2 production from water splitting and CO2 reduction. A key aspect in the construction is the technologically irrational junction of Ti-vacancies and nanocarbons for the spatially inside-out heterojunction. The new “spatial heterojunctions” concept, characteristics, mechanism, and extension are proposed at an atomic- nanoscale to clarify the generation of rational heterojunctions as well as the cascade electron transfer. |
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Corporate Author |
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Publisher |
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Place of Publication |
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Editor |
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Language |
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Wos |
000535255300024 |
Publication Date |
2020-04-28 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1530-6984 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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| |
Impact Factor |
10.8 |
Times cited |
5 |
Open Access |
Not_Open_Access |
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Notes |
; This work was supported by the joint National Natural Science Foundation of China-Deutsche Forschungsgemeinschaft (NSFC-DFG) project (NSFC grant 51861135313, DFG JA466/39-1), Fundamental Research Funds for the Central Universities (19lgpy113, 19lgzd16), Program for Changjiang Scholars and Innovative Research Team in University (IRT_15R52) and Jilin Province Science and Technology Development Plan (20180101208JC). ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
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Call Number |
UA @ admin @ c:irua:170263 |
Serial |
6608 |
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| Permanent link to this record |
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Author |
Wang, H.; Su, L.; Yagmurcukardes, M.; Chen, J.; Jiang, Y.; Li, Z.; Quan, A.; Peeters, F.M.; Wang, C.; Geim, A.K.; Hu, S. |
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Title |
Blue energy conversion from holey-graphene-like membranes with a high density of subnanometer pores |
Type |
A1 Journal article |
| |
Year |
2020 |
Publication |
Nano Letters |
Abbreviated Journal |
Nano Lett |
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| |
Volume |
20 |
Issue |
12 |
Pages |
8634-8639 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT) |
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Abstract |
Blue energy converts the chemical potential difference from salinity gradients into electricity via reverse electrodialysis and provides a renewable source of clean energy. To achieve high energy conversion efficiency and power density, nanoporous membrane materials with both high ionic conductivity and ion selectivity are required. Here, we report ion transport through a network of holey-graphene-like sheets made by bottom-up polymerization. The resulting ultrathin membranes provide controlled pores of <10 angstrom in diameter with an estimated density of about 10(12) cm(-2). The pores' interior contains NH2 groups that become electrically charged with varying pH and allow tunable ion selectivity. Using the holey-graphene-like membranes, we demonstrate power outputs reaching hundreds of watts per square meter. The work shows a viable route toward creating membranes with high-density angstrom-scale pores, which can be used for energy generation, ion separation, and related technologies. |
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Corporate Author |
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Place of Publication |
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Language |
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Wos |
000599507100032 |
Publication Date |
2020-11-12 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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| |
ISSN |
1530-6984 |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
10.8 |
Times cited |
29 |
Open Access |
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Notes |
; The authors acknowledge supported from National Key Research and Development Program of China (2019YFA0705400, 2018YFA0209500), and National Natural Science Foundation of China (21972121, 21671162). M. Y. acknowledges the Flemish Science Foundation (FWO-Vl) postdoctoral fellowship. ; |
Approved |
Most recent IF: 10.8; 2020 IF: 12.712 |
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Call Number |
UA @ admin @ c:irua:175048 |
Serial |
6685 |
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Author |
Bafekry, A.; Stampfl, C.; Shayesteh, S.F. |
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Title |
A first-principles study of C3N nanostructures : control and engineering of the electronic and magnetic properties of nanosheets, tubes and ribbons |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Chemphyschem |
Abbreviated Journal |
Chemphyschem |
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Volume |
21 |
Issue |
2 |
Pages |
164-174 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles calculations we systematically investigate the atomic, electronic and magnetic properties of novel two-dimensional materials (2DM) with a stoichiometry C3N which has recently been synthesized. We investigate how the number of layers affect the electronic properties by considering monolayer, bilayer and trilayer structures, with different stacking of the layers. We find that a transition from semiconducting to metallic character occurs which could offer potential applications in future nanoelectronic devices. We also study the affect of width of C3N nanoribbons, as well as the radius and length of C3N nanotubes, on the atomic, electronic and magnetic properties. Our results show that these properties can be modified depending on these dimensions, and depend markedly on the nature of the edge states. Functionalization of the nanostructures by the adsorption of H adatoms is found induce metallic, half-metallic, semiconducting and ferromagnetic behavior, which offers an approach to tailor the properties, as can the application of strain. Our calculations give insight into this new family of C3N nanostructures, which reveal unusual electronic and magnetic properties, and may have great potential in applications such as sensors, electronics and optoelectronic at the nanoscale. |
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Place of Publication |
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Wos |
000503453100001 |
Publication Date |
2019-11-09 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1439-4235 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
2.9 |
Times cited |
27 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 2.9; 2020 IF: 3.075 |
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Call Number |
UA @ admin @ c:irua:165045 |
Serial |
6282 |
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Author |
Surmenev, R.A.; Grubova, I.Y.; Neyts, E.; Teresov, A.D.; Koval, N.N.; Epple, M.; Tyurin, A.I.; Pichugin, V.F.; Chaikina, M.V.; Surmeneva, M.A. |
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Title |
Ab initio calculations and a scratch test study of RF-magnetron sputter deposited hydroxyapatite and silicon-containing hydroxyapatite coatings |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Surfaces and interfaces |
Abbreviated Journal |
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Volume |
21 |
Issue |
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Pages |
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Keywords |
A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
A crucial property for implants is their biocompatibility. To ensure biocompatibility, thin coatings of hydroxyapatite (HA) are deposited on the actual implant. In this study, we investigate the effects of the addition of silicate anions to the structure of hydroxyapatite coatings on their adhesion strength via a scratch test and ab initio calculations. We find that both the grain size and adhesion strength decrease with the increase in the silicon content in the HA coating (SiHA). The increase in the silicon content to 1.2 % in the HA coating leads to a decrease in the average crystallite size from 28 to 21 nm, and in the case of 4.6 %, it leads to the formation of an amorphous or nanocrystalline film. The decreases in the grain and crystallite sizes lead to peeling and destruction of the coating from the titanium substrate at lower loads. Further, our ab initio simulations demonstrate an increased number of molecular bonds at the amorphous SiHA-TiO2 interface. However, the experimental results revealed that the structure and grain size have more pronounced effects on the adhesion strength of the coatings. In conclusion, based on the results of the ab initio simulations and the experimental results, we suggest that the presence of Si in the form of silicate ions in the HA coating has a significant impact on the structure, grain size, and number of molecular bonds at the interface and on the adhesion strength of the SiHA coating to the titanium substrate. |
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Place of Publication |
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Wos |
000697616300009 |
Publication Date |
2020-10-02 |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
2468-0230 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
6.2 |
Times cited |
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Open Access |
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Notes |
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Approved |
Most recent IF: 6.2; 2020 IF: NA |
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Call Number |
UA @ admin @ c:irua:181685 |
Serial |
7400 |
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Author |
Mazzeo, P.P.; Canossa, S.; Carraro, C.; Pelagatti, P.; Bacchi, A. |
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Title |
Systematic coformer contribution to cocrystal stabilization: energy and packing trends |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Crystengcomm |
Abbreviated Journal |
Crystengcomm |
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Volume |
22 |
Issue |
43 |
Pages |
7341-7349 |
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Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
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Abstract |
Polycyclic aromatic compounds such as acridine and phenazine are popular molecular partners used in cocrystal synthesis. The intermolecular interactions occurring between coformers and their molecular partners dominate the cocrystal packing energy, but coformer self-interactions might participate with a constant non-negligible contribution to the overall packing energy stabilization. Two new acridine-based cocrystals have been mechanochemically synthesized, then fully characterized<italic>via</italic>DSC and SCXRD analyses. A statistical analysis in the CSD has been performed to evaluate the recurrent π–π stacking orientation of polycyclic coformers in all deposited acridine-based cocrystals, then extended to phenazine-base analogs. Packing energy calculations were performed on a selected cocrystal subset to quantify the contribution of the π–π interaction to the overall stabilization energy. |
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Wos |
000589506600017 |
Publication Date |
2020-03-26 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1466-8033 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.1 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
European Cooperation in Science and Technology, CA18112 ; Ministero delle Politiche Agricole Alimentari e Forestali, PAC/Packaging Attivo Cristallino ; |
Approved |
Most recent IF: 3.1; 2020 IF: 3.474 |
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Call Number |
EMAT @ emat @c:irua:174262 |
Serial |
6661 |
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Author |
Slaets, J.; Aghaei, M.; Ceulemans, S.; Van Alphen, S.; Bogaerts, A. |
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Title |
CO2and CH4conversion in “real” gas mixtures in a gliding arc plasmatron: how do N2and O2affect the performance? |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
22 |
Issue |
4 |
Pages |
1366-1377 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT) |
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Abstract |
In this paper we study dry reforming of methane (DRM) in a gliding arc plasmatron (GAP) in the presence of N<sub>2</sub>and O<sub>2</sub>. N<sub>2</sub>is added to create a stable plasma at equal fractions of CO<sub>2</sub>and CH<sub>4</sub>, and because emissions from industrial plants typically contain N<sub>2</sub>, while O<sub>2</sub>is added to enhance the process. We test different gas mixing ratios to evaluate the conversion and energy cost. We obtain conversions between 31 and 52% for CO<sub>2</sub>and between 55 and 99% for CH<sub>4</sub>, with total energy costs between 3.4 and 5.0 eV per molecule, depending on the gas mixture. This is very competitive when benchmarked with the literature. In addition, we present a chemical kinetics model to obtain deeper insight in the underlying plasma chemistry. This allows determination of the major reaction pathways to convert CO<sub>2</sub>and CH<sub>4</sub>, in the presence of O<sub>2</sub>and N<sub>2</sub>, into CO and H<sub>2</sub>. We show that N<sub>2</sub>assists in the CO<sub>2</sub>conversion, but part of the applied energy is also wasted in N<sub>2</sub>excitation. Adding O<sub>2</sub>enhances the CH<sub>4</sub>conversion, and lowers the energy cost, while the CO<sub>2</sub>conversion remains constant, and only slightly drops at the highest O<sub>2</sub>fractions studied, when CH<sub>4</sub>is fully oxidized into CO<sub>2</sub>. |
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Wos |
000518034000032 |
Publication Date |
2020-01-30 |
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Series Editor |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9262 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.8 |
Times cited |
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Open Access |
OpenAccess |
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Notes |
H2020 European Research Council, 810182 ; Fonds Wetenschappelijk Onderzoek, GoF9618n 12M7118N ; We acknowledge financial support from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation programme (grant agreement No 810182 – SCOPE ERC Synergy project), the Excellence of Science FWO-FNRS project (FWO grant ID GoF9618n, EOS ID 30505023), and the FWO postdoctoral fellowship of M. A. (Grant number 12M7118N). This work was carried out in part using the Turing HPC infrastructure at the CalcUA core facility of the Universiteit Antwerpen, a division of the Flemish Supercomputer Center VSC, funded by the Hercules Foundation, the Flemish Government (department EWI) and the University of Antwerp. |
Approved |
Most recent IF: 9.8; 2020 IF: 9.125 |
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Call Number |
PLASMANT @ plasmant @c:irua:167136 |
Serial |
6339 |
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Author |
Rouwenhorst, K.H.R.; Engelmann, Y.; van ‘t Veer, K.; Postma, R.S.; Bogaerts, A.; Lefferts, L. |
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Title |
Plasma-driven catalysis: green ammonia synthesis with intermittent electricity |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Green Chemistry |
Abbreviated Journal |
Green Chem |
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Volume |
22 |
Issue |
19 |
Pages |
6258-6287 |
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Keywords |
A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT); Movement Antwerp (MOVANT) |
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Abstract |
Ammonia is one of the most produced chemicals, mainly synthesized from fossil fuels for fertilizer applications. Furthermore, ammonia may be one of the energy carriers of the future, when it is produced from renewable electricity. This has spurred research on alternative technologies for green ammonia production. Research on plasma-driven ammonia synthesis has recently gained traction in academic literature. In the current review, we summarize the literature on plasma-driven ammonia synthesis. We distinguish between mechanisms for ammonia synthesis in the presence of a plasma, with and without a catalyst, for different plasma conditions. Strategies for catalyst design are discussed, as well as the current understanding regarding the potential plasma-catalyst synergies as function of the plasma conditions and their implications on energy efficiency. Finally, we discuss the limitations in currently reported models and experiments, as an outlook for research opportunities for further unravelling the complexities of plasma-catalytic ammonia synthesis, in order to bridge the gap between the currently reported models and experimental results. |
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Wos |
000575015700002 |
Publication Date |
2020-09-08 |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9262 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
9.8 |
Times cited |
4 |
Open Access |
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Notes |
; ; |
Approved |
Most recent IF: 9.8; 2020 IF: 9.125 |
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Call Number |
PLASMANT @ plasmant @c:irua:172671 |
Serial |
6430 |
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Author |
Bafekry, A.; Stampfl, C.; Akgenc, B.; Ghergherehchi, M. |
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Title |
Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
22 |
Issue |
4 |
Pages |
2249-2261 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
In the present work, the effect of various embedded atom impurities on tuning electronic and magnetic properties of C3N4 and C4N3 nanosheets have been studied using first-principles calculations. Our calculations show that C3N4 is a semiconductor and it exhibits extraordinary electronic properties such as dilute-magnetic semiconductor (with H, F, Cl, Be, V, Fe and Co); metal (with N, P, Mg and Ca), half-metal (with Li, Na, K, Al, Sc, Cr, Mn, and Cu) and semiconductor (with O, S, B, C, Si, Ti, Ni and Zn) with the band gaps in the range of 0.3-2.0 eV depending on the species of embedded atom. The calculated electronic properties reveal that C4N3 is a half-metal and it retains half-metallic character with embedded H, O, S, F, B, N, P, Be, Mg, Al, Sc, V, Fe, Ni and Zn atoms. The substitution of Cl, C, Cr and Mn atoms create ferromagnetic-metal character in the C4N3 nanosheet, embedded Co and Cu atoms exhibit a dilute-magnetic semiconductor nature, and embedded Ti atoms result in the system becoming a semiconductor. Therefore, our results reveal the fact that the band gap and magnetism can be modified or induced by various atom impurities, thus, offering effective possibilities to tune the electronic and magnetic properties of C3N4 and C4N3 nanosheets. |
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Wos |
000510729400042 |
Publication Date |
2019-12-24 |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
18 |
Open Access |
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Notes |
; This work has supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (NRF-2017R1A2B2011989). B. Akgenc acknowledges financial support the Kirklareli University-BAP under the Project No 189 and TUBITAK ULAKBIM, High Performance and Grid Computing Center. ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:166553 |
Serial |
6476 |
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Author |
Bafekry, A.; Stampfl, C.; Akgenc, B.; Mortazavi, B.; Ghergherehchi, M.; Nguyen, C.V. |
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Title |
Embedding of atoms into the nanopore sites of the C₆N₆ and C₆N₈ porous carbon nitride monolayers with tunable electronic properties |
Type |
A1 Journal article |
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Year |
2020 |
Publication |
Physical Chemistry Chemical Physics |
Abbreviated Journal |
Phys Chem Chem Phys |
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Volume |
22 |
Issue |
11 |
Pages |
6418-6433 |
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Keywords |
A1 Journal article; Condensed Matter Theory (CMT) |
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Abstract |
Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic and magnetic properties of C6N6 and C6N8 monolayers and lead to extraordinary and multifarious electronic properties, such as metallic, half-metallic, spin-glass semiconductor and dilute-magnetic semiconductor behaviour. Our results reveal that the H atom concentration dramatically affects the C6N6 monolayer. On increasing the H coverage, the impurity states also increase due to H atoms around the Fermi-level. C6N6 shows metallic character when the H atom concentration reaches 6.25%. Moreover, the effect of charge on the electronic properties of both Cr@C6N6 and C@C6N8 is also studied. Cr@C6N6 is a ferromagnetic metal with a magnetic moment of 2.40 mu(B), and when 0.2 electrons are added and removed, it remains a ferromagnetic metal with a magnetic moment of 2.57 and 2.77 mu(B), respectively. Interestingly, one can observe a semi-metal, in which the VBM and CBM in both spin channels touch each other near the Fermi-level. C@C6N8 is a semiconductor with a nontrivial band gap. When 0.2 electrons are removed, it remains metallic, and under excess electronic charge, it exhibits half-metallic behaviour. |
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Wos |
000523409400037 |
Publication Date |
2020-02-20 |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
1463-9076; 1463-9084 |
ISBN |
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Additional Links |
UA library record; WoS full record; WoS citing articles |
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Impact Factor |
3.3 |
Times cited |
17 |
Open Access |
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Notes |
; This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2017R1A2B2011989). ; |
Approved |
Most recent IF: 3.3; 2020 IF: 4.123 |
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Call Number |
UA @ admin @ c:irua:168617 |
Serial |
6504 |
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